hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate

C32H44N2O5 — CID 101221673

IUPAChexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)OCCCCCC)cc2)ccc1=O
InChIInChI=1S/C32H44N2O5/c1-3-5-7-9-10-11-12-13-14-16-31(36)39-30-24-22-28(21-23-29(30)35)34-33-27-19-17-26(18-20-27)32(37)38-25-15-8-6-4-2/h17-24H,3-16,25H2,1-2H3/b34-33+
InChIKeyXQYLKBJDIDWAQA-JEIPZWNWSA-N
MW536.71 g/mol
LogP9.03
Rot. Bonds19

About hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate

hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate (PubChem CID 101221673) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate.

Molecular Properties

Compound Namehexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate
PubChem CID101221673
Molecular FormulaC32H44N2O5
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Namehexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)OCCCCCC)cc2)ccc1=O
InChIInChI=1S/C32H44N2O5/c1-3-5-7-9-10-11-12-13-14-16-31(36)39-30-24-22-28(21-23-29(30)35)34-33-27-19-17-26(18-20-27)32(37)38-25-15-8-6-4-2/h17-24H,3-16,25H2,1-2H3/b34-33+
InChIKeyXQYLKBJDIDWAQA-JEIPZWNWSA-N
XLogP9.03
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 86069336

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate?
The IUPAC name of hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate (CID 101221673) is hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate.
What is the SMILES notation for hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate?
The canonical SMILES for hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate is CCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(=O)OCCCCCC)cc2)ccc1=O.
What is the InChIKey of hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate?
The InChIKey is XQYLKBJDIDWAQA-JEIPZWNWSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-3-5-7-9-10-11-12-13-14-16-31(36)39-30-24-22-28(21-23-29(30)35)34-33-27-19-17-26(18-20-27)32(37)38-25-15-8-6-4-2/h17-24H,3-16,25H2,1-2H3/b34-33+.
What are the key properties of hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate?
hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate has a molecular weight of 536.71 g/mol, XLogP of 9.03, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate is sourced from PubChem (CID 101221673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).